works on
active learning 1fragment-based generation 1graph neural networks 1molecular optimization 1oracle budget 1surrogate modeling 1

From the 1 of 1 linked paper with an AI index.

collaborators

1 paper

cs.LG2026

Oracle-Budgeted Molecular Optimization with Short-Term Graph Memory

Jiannan Yang, Veronika Thost, Xiang Ling +1

The paper proposes a short-term graph memory module that uses an online graph neural surrogate to pre‑screen candidate molecules, allowing a fixed oracle budget to be spent on high…